NAMA STRUKTUR SIFAT FISIKOKIMIA

phenol
Boiling Point: 439,2 [K]
Melting Point: 282,5 [K]
Critical Temp: 677,45 [K]
Critical Pres: 59,26 [Bar]
Critical Vol: 279,5 [cm3/mol]
Gibbs Energy: -32,94 [kJ/mol]
Log P: 1,64
Fenol HO MR: 27,09 [cm3/mol]
Henry's Law: 4,64
Heat of Form: -96,48 [kJ/mol]
tPSA: 20.23
CLogP: 1.475
CMR: 2.8417
pKa : 9.900
BM : 94.1130

Boiling Point: 467,06 [K]

Melting Point: 306,29 [K]
Critical Temp: 692,39 [K]
Critical Pres: 50,3 [Bar]
Critical Vol: 335,5 [cm3/mol]
Gibbs Energy: -34,15 [kJ/mol]
Log P: 2,13
4-metil fenol HO CH3 MR: 32,99 [cm3/mol]
Henry's Law: 4,6
Heat of Form: -128,59 [kJ/mol]
tPSA: 20.23
CLogP: 1.974
CMR: 3.3055
pKa : 10.050
BM : 108.1399

4-kloro fenol Boiling Point: 481,61 [K]

Melting Point: 324,94 [K]
HO Cl
Critical Temp: 713,63 [K]
Critical Pres: 54,79 [Bar]
Critical Vol: 328,5 [cm3/mol]
Gibbs Energy: -54,5 [kJ/mol]
Log P: 2,43
MR: 31,7 [cm3/mol]
Henry's Law: 4,77
Heat of Form: -123,69
[kJ/mol]
tPSA: 20.23
CLogP: 2.4848
CMR: 3.3331
 pKa : 9.290
BM : 128.5578
Boiling Point: 548,16 [K]
Melting Point: 359,89 [K]
Critical Temp: 745,56 [K]
Critical Pres: 44,39 [Bar]
Critical Vol: 417,5 [cm3/mol]
H3C Gibbs Energy: -336,1 [kJ/mol]
Log P: 1,96
O
MR: 39,34 [cm3/mol]
Nipagin HO
Henry's Law: 6,83
Heat of Form: -466,51 [kJ/mol]
O tPSA: 46.53
CLogP: 1.9846
CMR: 3.9581

pKa : 8.470
BM : 152.1497
Boiling Point: 571,04 [K]
Melting Point: 371,16 [K]
Critical Temp: 756,38 [K]
Critical Pres: 39,21 [Bar]
CH3 Critical Vol: 473,5 [cm3/mol]
Gibbs Energy: -327,68 [kJ/mol]
H2C Log P: 1,8
MR: 44,14 [cm3/mol]
O Henry's Law: 6,71
Nipasol
HO Heat of Form: -487,15 [kJ/mol]
tPSA: 46.53
O CLogP: 2.5136
CMR: 4.4219

pKa : 8.470
BM : 166.1766
Boiling Point: 700,9 [K]
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
O Gibbs Energy:
Log P: -0,66
H2N S N MR: 43,69 [cm3/mol]
Sulfanilamid H Henry's Law: 4,9
2

O Heat of Form:
tPSA: 86.18
CLogP: -0.572
CMR: 4.2985

pKa : 10.100
BM : 172.2078
 Boiling Point: 932 [K]
Melting Point:
NH2 Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
H3C
Log P: 0,92
O MR: 69,56 [cm3/mol]
Sulfamerazin N Henry's Law: 7,26
S
Heat of Form:
NH O tPSA: 96.91
CLogP: 0.5985
N CMR: 6.8513

pKa :
BM : 264.3080

Boiling Point: 904,14 [K]

NH2 Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P: 0
O MR: 64,62 [cm3/mol]
Sulfadiazin Henry's Law: 7,31
N S Heat of Form:
O tPSA: 96.91
NH
CLogP: 0.0995001
CMR: 6.3875
N

pKa : 6.480
BM : 250.2812
NH2
Sulfaguanidi Boiling Point: 849,81 [K]
n Melting Point:
Critical Temp:
Critical Pres:
O Critical Vol:
Gibbs Energy:
H2N S Log P: -0,17
C HN O
MR: 53,36 [cm3/mol]
Henry's Law: 4,9
HN Heat of Form:
tPSA: 122.06
CLogP: -1.242
CMR: 5.3223

pKa :
BM : 214.2482
 Boiling Point: 1004,7 [K]
NH2 Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P: 0,88
O MR: 79,3 [cm3/mol]
N S
Henry's Law: 8,31
Sulfadoksin
Heat of Form:
N NH O tPSA: 115.37
CLogP: 1.23125
CMR: 7.6213
H3CO OCH3
pKa :
BM : 310.3337
 NAMA STRUKTUR FISIKOKIMIA
Boiling Point: 811,4 [K]
Melting Point: 607,57 [K]
Critical Temp: 1038,47 [K]
Critical Pres: 38,01 [Bar]
Critical Vol: 693,5 [cm3/mol]
O Gibbs Energy: 123,44 [kJ/mol]
Log P: 1,41
MR: 58,64 [cm3/mol]
HN Henry's Law: 16,29
Fenobarbital
Heat of Form: -131,45 [kJ/mol]
tPSA: 75.27
N CLogP: 1.365
O H O CMR: 6.1385

pKa : 7.360
BM : 232.2390
CH3

CH3

Asam Mefenamat
N
H

C
O OH

Report Asam Mefenamat:

*** Physical Property Report Generated By CS ChemProp ***

************************************************************************
Data from database
************************************************************************

<Name of molecule>
N-Phenylanthranilic acid,2',3'-dimethyl

<Molecular formula>
C15 H15 N O2

<Molecular weight>
241.2896

<Partition Coefficient (Log Kow); n-octanol/water>

5.120

<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

AT PH = 2.0
 2.000

<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

2.370

<Reference>
TERADA,H.,MURAOKA,S.,FUJITA,T.,J.MED.CHEM.,17,330(1974)

PH = 7.0, PHOSPHATE BUFFER; NOT ION CORRECTED

2.050

<Reference>
MENASSE,R.,ET.AL.,SCAND.J.RHEUMAT.,SUPPL.22,5(1978)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

4.300

<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH = 4.50

5.370

<Reference>
TERADA,H.,MURAOKA,S.,FUJITA,T.,J.MED.CHEM.,17,330(1974)

<pKa>
4.200

<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH = 4.50

5.800

<Reference>
TERADA,H.,MURAOKA,S.,MOL.PHARMACOL.,8,95(1971)

PH = 7.5; PHOSPHATE OR RINGER BUFFER; NOTION-CORRECTED

4.330

<Reference>
TERADA,H.,MURAOKA,S.,FUJITA,T.,J.MED.CHEM.,17,330(1974)

PH = 7.0, PHOSPHATE BUFFER; NOT ION CORRECTED

 4.200

<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

AT PH = 2.0

4.200

<Reference>
MENASSE,R.,ET.AL.,SCAND.J.RHEUMAT.,SUPPL.22,5(1978)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

4.200

<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

************************************************************************
Estimation of logarithm of Partition Coefficient [n-Octanol/Water] Log(p)
************************************************************************

Log(p)........: 4.03
St..deviation.: 0.47
by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

Log(p)........: 3.93
St..deviation.: 0.49
by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

Estimation using Broto's fragmentation method

Log(p)........: 3.65
St..deviation.: 0.55
by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

************************************************************************
Estimation of Molar Refractivity
************************************************************************

MR............: 71.80 [cm.cm.cm/mol]

St..deviation.: 1.27
by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

MR............: 71.39 [cm.cm.cm/mol]

St..deviation.: 0.77
by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

************************************************************************
Estimation of Henry's Constant (H)
************************************************************************

1. method: H = 8.977 log[unitless]

Estimation of mean error..: 0.340

2. method: The Method is not usable for this type of molecule.

************************************************************************
Estimation of the Boiling and Freezing points.
************************************************************************

Normal Boiling Point [p=1atm]: 671.14 [K]

Standard Error: 20.400 [K]
Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 806.78 [K]

Standard Error: Error was not estimated.
Joback fragmentation method

Freezing Point [p=1atm]: 561.97 [K]

Standard Error: 25.000 [K]
Joback fragmentation method

************************************************************************
Estimation of the Critical properties.
************************************************************************

Critical Temperature: 871.84 [K]

Standard Error: Error was not estimated.
Joback fragmentation method

Critical Pressure: 26.598 [bar]

Standard Error: Error was not estimated.
Joback fragmentation method

Critical Volume: 718.50 [cm.cm.cm/mol]

Standard Error: Error was not estimated.
Joback fragmentation method

************************************************************************
Estimation of the Thermodynamics properties
************************************************************************

Heat of Formation [T=298.15K, p=1atm]: -211.08 [kJ/mol]

Standard Error: Error was not estimated.
Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: 16.830 [kJ/mol]

Standard Error: Error was not estimated.
Joback fragmentation method
Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 267.00 [J/(mol.K)]
Standard Error: Error was not estimated.
Joback fragmentation method

NAMA STRUKTUR SIFAT FISIKOKIMIA

 Boiling Point: 1147,96 [K]
O Melting Point: 1038,23 [K]
HO Critical Temp: 1130,45 [K]
Critical Pres: 32,88 [Bar]
O
Critical Vol: 895,5 [cm3/mol]
N Gibbs Energy: -168,71 [kJ/mol]
O
OHLog P: -0,58
Amoxici MR: 91,18 [cm3/mol]
llin S Henry's Law: 28,76
N Heat of Form: -653,07 [kJ/mol]
H H
tPSA: 132.96
NH2 CLogP: -2.19258
CMR: 9.2975
HO
O
Boiling Point: 1003,18 [K]
Melting Point: 552,21 [K]
O Critical Temp: 968,8 [K]
O Critical Pres: 10,7 [Bar]
Critical Vol: 1294,5 [cm3/mol]
Gibbs Energy: -453,9 [kJ/mol]
Log P: 4,39
Simvasta O
MR: 118,74 [cm3/mol]
tin H
CH3 Henry's Law: 7,94
H3C H3C
Heat of Form: -1144,54 [kJ/mol]
tPSA: 72.83
CLogP: 3.63706
CMR: 11.7201
CH3

Boiling Point: 854,81 [K]

HO Melting Point: 659,59 [K]
Critical Temp: 876,05 [K]
Critical Pres: 31,7 [Bar]
Critical Vol: 772,5 [cm3/mol]
Gibbs Energy: 190,49 [kJ/mol]
Log P: 0,73
O H MR: 81,44 [cm3/mol]
Morohin Henry's Law: 14,26
e
Heat of Form: -224,59 [kJ/mol]
N tPSA: 52.93
CLogP: -0.22462
CMR: 7.8834
HO

pKa : 7.930
BM : 285.3428
 O

OCOCH3
O
COOH O

HO

Asetosal Acetylsalicylic acid

OH
OH

HN

NHCOCH3
O

Parasetamol p-Hydroxyacetanilide

OH

H2C HO

C O O
CH3
HO HO

CH3 H

H H

O O
Hidrokortison Corticosterone
 NH2
O

(S)
H2N CH C OH H
HOOC
CH3
CH3
alanin (S)-alanin

Br
H2 H H2
(R)
OH C C C CH3
C2H5
CH2OH
H
Br
2-bromobutanol (R)-2-bromobutanol

OH
OH
H2
CH C (R)
H
H3C C CH3 H3C
H2 C3H7
(R)-2-Pentanol
2-Pentanol

Cl
H
C H
H3C (S)
C HOOC
Cl CH3
H
O
(S)-2-kloropropanal
2- kloropropanal